Molecule

ID:2403

General Information
Structure
Molecular Formula
C₆H₁₃NO₅
Molecular Mass
179.17112
Exact Mass
179.07937252
Charge
0
InChI
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1
InChIKey
MSWZFWKMSRAUBD-VFUOTHLCSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)N
Isomeric Smiles
N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.80
LogD (pH = 5.5)
-5.49
Log P
-3.04
Rotatable Bonds
1
H Donor
5
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
8.08
Polar Surface Area
116.17
Polarizability
16.74
Molar Refractivity
37.58
LOG S
0.25
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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